N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-6-nitroaniline

C14H17N3O2S — CID 115551379

IUPACN-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-6-nitroaniline
SMILESCc1nc(C)c(C(C)Nc2c(C)cccc2[N+](=O)[O-])s1
InChIInChI=1S/C14H17N3O2S/c1-8-6-5-7-12(17(18)19)13(8)16-10(3)14-9(2)15-11(4)20-14/h5-7,10,16H,1-4H3
InChIKeyPCPYNEUSQHQDGK-UHFFFAOYSA-N
MW291.38 g/mol
LogP4.15
Rot. Bonds4

About N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-6-nitroaniline

N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-6-nitroaniline (PubChem CID 115551379) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-6-nitroaniline.

Molecular Properties

Compound NameN-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-6-nitroaniline
PubChem CID115551379
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC NameN-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-6-nitroaniline
SMILESCc1nc(C)c(C(C)Nc2c(C)cccc2[N+](=O)[O-])s1
InChIInChI=1S/C14H17N3O2S/c1-8-6-5-7-12(17(18)19)13(8)16-10(3)14-9(2)15-11(4)20-14/h5-7,10,16H,1-4H3
InChIKeyPCPYNEUSQHQDGK-UHFFFAOYSA-N
XLogP4.15
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbenzoic acid
CID 107111939
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluoro-3-nitroaniline
CID 63752593
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-fluoro-2-nitroaniline
CID 62378159
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-6-hydrazinyl-3-nitropyridin-2-amine
CID 80901597
N-[1-(4-chlorophenyl)ethyl]-2-methyl-6-nitroaniline
CID 115551399
2-methyl-6-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline
CID 115551417
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,4,6-trimethylaniline
CID 63751752
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-methyl-5-nitropyridin-2-amine
CID 62475344
5-chloro-N-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-nitro-4-(trifluoromethyl)aniline
CID 95354046
2-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline
CID 47299091
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-6-methylpyridin-2-amine
CID 61193012
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-6-hydrazinyl-5-nitropyrimidin-4-amine
CID 80901595

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-6-nitroaniline?
The IUPAC name of N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-6-nitroaniline (CID 115551379) is N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-6-nitroaniline.
What is the SMILES notation for N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-6-nitroaniline?
The canonical SMILES for N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-6-nitroaniline is Cc1nc(C)c(C(C)Nc2c(C)cccc2[N+](=O)[O-])s1.
What is the InChIKey of N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-6-nitroaniline?
The InChIKey is PCPYNEUSQHQDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-8-6-5-7-12(17(18)19)13(8)16-10(3)14-9(2)15-11(4)20-14/h5-7,10,16H,1-4H3.
What are the key properties of N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-6-nitroaniline?
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-6-nitroaniline has a molecular weight of 291.38 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-6-nitroaniline is sourced from PubChem (CID 115551379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).